Material:

FeCu3S4

ID:

MMD-2079

Explore database:

Compounds with the same formula: FeCu3S4 (1 entry found)
Compounds with the same elements: Fe-Cu-S (17 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

tetragonal

Space group number

121

Hermann-Mauguin

I-42m

Hall

I -4 2

Point group

-42m

Structure data:

Normalized formula

FeCu3S4

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.2229

b (Å)

5.2229

c (Å)

10.3355

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

281.935

Density (g/cm3)

4.414

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-295.6 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: FeCu3S4

1 entry found

Compounds with the same elements: Fe-Cu-S

17 entries found

Binary compounds in Fe-Cu system

7 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in Cu-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.93 μB/cell

Averaged magnetic moment

0.37 μB/atom

Magnetic polarization, Js = μ0Ms

0.25 T (= 198.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.000000 0.000000 0.000000 2.64 . .
2 Fe 2a 0.500000 0.500000 0.500000 2.64 . .
3 Cu 2b 0.500000 0.500000 0.000000 -0.05 . .
4 Cu 2b 0.000000 0.500000 0.250000 -0.04 . .
5 Cu 4d 0.500000 0.000000 0.250000 -0.04 . .
6 Cu 4d 0.000000 0.000000 0.500000 -0.05 . .
7 Cu 4d 0.500000 0.000000 0.750000 -0.04 . .
8 Cu 4d 0.000000 0.500000 0.750000 -0.04 . .
9 S 8i 0.256380 0.743620 0.377469 0.01 . .
10 S 8i 0.743620 0.256380 0.377469 0.01 . .
11 S 8i 0.756380 0.756380 0.122531 0.01 . .
12 S 8i 0.243620 0.243620 0.122531 0.01 . .
13 S 8i 0.756380 0.243620 0.877469 0.01 . .
14 S 8i 0.243620 0.756380 0.877469 0.01 . .
15 S 8i 0.256380 0.256380 0.622531 0.01 . .
16 S 8i 0.743620 0.743620 0.622531 0.01 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Fe 2a 2 Fe 2a 6.35 .
1 Fe 2a 3 Cu 2b 3.69 .
1 Fe 2a 4 Cu 2b 3.67 .
1 Fe 2a 5 Cu 4d 3.67 .
1 Fe 2a 6 Cu 4d 5.17 .
1 Fe 2a 7 Cu 4d 3.67 .
1 Fe 2a 8 Cu 4d 3.67 .
1 Fe 2a 9 S 8i 4.34 .
1 Fe 2a 10 S 8i 4.34 .
1 Fe 2a 11 S 8i 2.20 .
1 Fe 2a 12 S 8i 2.20 .
1 Fe 2a 13 S 8i 2.20 .
1 Fe 2a 14 S 8i 2.20 .
1 Fe 2a 15 S 8i 4.34 .
1 Fe 2a 16 S 8i 4.34 .
2 Fe 2a 3 Cu 2b 5.17 .
2 Fe 2a 4 Cu 2b 3.67 .
2 Fe 2a 5 Cu 4d 3.67 .
2 Fe 2a 6 Cu 4d 3.69 .
2 Fe 2a 7 Cu 4d 3.67 .
2 Fe 2a 8 Cu 4d 3.67 .
2 Fe 2a 9 S 8i 2.20 .
2 Fe 2a 10 S 8i 2.20 .
2 Fe 2a 11 S 8i 4.34 .
2 Fe 2a 12 S 8i 4.34 .
2 Fe 2a 13 S 8i 4.34 .
2 Fe 2a 14 S 8i 4.34 .
2 Fe 2a 15 S 8i 2.20 .
2 Fe 2a 16 S 8i 2.20 .
3 Cu 2b 4 Cu 2b 3.67 .
3 Cu 2b 5 Cu 4d 3.67 .
3 Cu 2b 6 Cu 4d 6.35 .
3 Cu 2b 7 Cu 4d 3.67 .
3 Cu 2b 8 Cu 4d 3.67 .
3 Cu 2b 9 S 8i 4.30 .
3 Cu 2b 10 S 8i 4.30 .
3 Cu 2b 11 S 8i 2.28 .
3 Cu 2b 12 S 8i 2.28 .
3 Cu 2b 13 S 8i 2.28 .
3 Cu 2b 14 S 8i 2.28 .
3 Cu 2b 15 S 8i 4.30 .
3 Cu 2b 16 S 8i 4.30 .
4 Cu 2b 5 Cu 4d 3.69 .
4 Cu 2b 6 Cu 4d 3.67 .
4 Cu 2b 7 Cu 4d 6.35 .
4 Cu 2b 8 Cu 4d 5.17 .
4 Cu 2b 9 S 8i 2.27 .
4 Cu 2b 10 S 8i 2.27 .
4 Cu 2b 11 S 8i 2.27 .
4 Cu 2b 12 S 8i 2.27 .
4 Cu 2b 13 S 8i 4.27 .
4 Cu 2b 14 S 8i 4.27 .
4 Cu 2b 15 S 8i 4.27 .
4 Cu 2b 16 S 8i 4.27 .
5 Cu 4d 6 Cu 4d 3.67 .
5 Cu 4d 7 Cu 4d 5.17 .
5 Cu 4d 8 Cu 4d 6.35 .
5 Cu 4d 9 S 8i 2.27 .
5 Cu 4d 10 S 8i 2.27 .
5 Cu 4d 11 S 8i 2.27 .
5 Cu 4d 12 S 8i 2.27 .
5 Cu 4d 13 S 8i 4.27 .
5 Cu 4d 14 S 8i 4.27 .
5 Cu 4d 15 S 8i 4.27 .
5 Cu 4d 16 S 8i 4.27 .
6 Cu 4d 7 Cu 4d 3.67 .
6 Cu 4d 8 Cu 4d 3.67 .
6 Cu 4d 9 S 8i 2.28 .
6 Cu 4d 10 S 8i 2.28 .
6 Cu 4d 11 S 8i 4.30 .
6 Cu 4d 12 S 8i 4.30 .
6 Cu 4d 13 S 8i 4.30 .
6 Cu 4d 14 S 8i 4.30 .
6 Cu 4d 15 S 8i 2.28 .
6 Cu 4d 16 S 8i 2.28 .
7 Cu 4d 8 Cu 4d 3.69 .
7 Cu 4d 9 S 8i 4.27 .
7 Cu 4d 10 S 8i 4.27 .
7 Cu 4d 11 S 8i 4.27 .
7 Cu 4d 12 S 8i 4.27 .
7 Cu 4d 13 S 8i 2.27 .
7 Cu 4d 14 S 8i 2.27 .
7 Cu 4d 15 S 8i 2.27 .
7 Cu 4d 16 S 8i 2.27 .
8 Cu 4d 9 S 8i 4.27 .
8 Cu 4d 10 S 8i 4.27 .
8 Cu 4d 11 S 8i 4.27 .
8 Cu 4d 12 S 8i 4.27 .
8 Cu 4d 13 S 8i 2.27 .
8 Cu 4d 14 S 8i 2.27 .
8 Cu 4d 15 S 8i 2.27 .
8 Cu 4d 16 S 8i 2.27 .
9 S 8i 10 S 8i 3.60 .
9 S 8i 11 S 8i 3.71 .
9 S 8i 12 S 8i 3.71 .
9 S 8i 13 S 8i 6.35 .
9 S 8i 14 S 8i 5.17 .
9 S 8i 15 S 8i 3.59 .
9 S 8i 16 S 8i 3.59 .
10 S 8i 11 S 8i 3.71 .
10 S 8i 12 S 8i 3.71 .
10 S 8i 13 S 8i 5.17 .
10 S 8i 14 S 8i 6.35 .
10 S 8i 15 S 8i 3.59 .
10 S 8i 16 S 8i 3.59 .
11 S 8i 12 S 8i 3.60 .
11 S 8i 13 S 8i 3.59 .
11 S 8i 14 S 8i 3.59 .
11 S 8i 15 S 8i 6.35 .
11 S 8i 16 S 8i 5.17 .
12 S 8i 13 S 8i 3.59 .
12 S 8i 14 S 8i 3.59 .
12 S 8i 15 S 8i 5.17 .
12 S 8i 16 S 8i 6.35 .
13 S 8i 14 S 8i 3.60 .
13 S 8i 15 S 8i 3.71 .
13 S 8i 16 S 8i 3.71 .
14 S 8i 15 S 8i 3.71 .
14 S 8i 16 S 8i 3.71 .
15 S 8i 16 S 8i 3.60 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1078387
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: